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lammps/src/KOKKOS/fix_nve_kokkos.h
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fix_nve_kokkos.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(nve/kk,FixNVEKokkos<LMPDeviceType>)
FixStyle(nve/kk/device,FixNVEKokkos<LMPDeviceType>)
FixStyle(nve/kk/host,FixNVEKokkos<LMPHostType>)
#else
#ifndef LMP_FIX_NVE_KOKKOS_H
#define LMP_FIX_NVE_KOKKOS_H
#include "fix_nve.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
template<class DeviceType>
class FixNVEKokkos;
template <class DeviceType, int RMass>
class FixNVEKokkosInitialIntegrateFunctor;
template <class DeviceType, int RMass>
class FixNVEKokkosFinalIntegrateFunctor;
template<class DeviceType>
class FixNVEKokkos : public FixNVE {
public:
FixNVEKokkos(class LAMMPS *, int, char **);
~FixNVEKokkos() {}
void cleanup_copy();
void init();
void initial_integrate(int);
void final_integrate();
KOKKOS_INLINE_FUNCTION
void initial_integrate_item(int) const;
KOKKOS_INLINE_FUNCTION
void initial_integrate_rmass_item(int) const;
KOKKOS_INLINE_FUNCTION
void final_integrate_item(int) const;
KOKKOS_INLINE_FUNCTION
void final_integrate_rmass_item(int) const;
private:
typename ArrayTypes<DeviceType>::t_x_array x;
typename ArrayTypes<DeviceType>::t_v_array v;
typename ArrayTypes<DeviceType>::t_f_array_const f;
double *rmass;
typename ArrayTypes<DeviceType>::t_float_1d_randomread mass;
typename ArrayTypes<DeviceType>::t_int_1d type;
typename ArrayTypes<DeviceType>::t_int_1d mask;
};
template <class DeviceType, int RMass>
struct FixNVEKokkosInitialIntegrateFunctor {
typedef DeviceType device_type ;
FixNVEKokkos<DeviceType> c;
FixNVEKokkosInitialIntegrateFunctor(FixNVEKokkos<DeviceType>* c_ptr):
c(*c_ptr) {c.cleanup_copy();};
KOKKOS_INLINE_FUNCTION
void operator()(const int i) const {
if (RMass) c.initial_integrate_rmass_item(i);
else c.initial_integrate_item(i);
}
};
template <class DeviceType, int RMass>
struct FixNVEKokkosFinalIntegrateFunctor {
typedef DeviceType device_type ;
FixNVEKokkos<DeviceType> c;
FixNVEKokkosFinalIntegrateFunctor(FixNVEKokkos<DeviceType>* c_ptr):
c(*c_ptr) {c.cleanup_copy();};
KOKKOS_INLINE_FUNCTION
void operator()(const int i) const {
if (RMass) c.final_integrate_rmass_item(i);
else c.final_integrate_item(i);
}
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
*/
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